Abstract
The safety norms for drug design are very strict with at least three stages of trials. One test, early on in the trials, is about the cardiotoxicity of the molecules, that is, whether the compound blocks any heart channel. Chemical libraries contain millions of compounds. Accuratea prioriandin silicoclassification of non-blocking molecules, can reduce the screening for an effective drug, by half. The compound has to be checked for other risk factors alongside its therapeutic effect; these tests can also be done using a computer. Actual screening in a research laboratory is very expensive and time consuming. To enable the computer modelling, the molecules are provided in Simplified Molecular Input Line Entry (SMILE) format. In this study, they have been decoded using the chem-informatics development kit written in the Java language. The kit is accessed in the R statistical software environment through therJavapackage, that is further wrapped in thercdkpackage. The strings representing the molecular structure, are parsed by thercdkfunctions, to provide structure-activity descriptors, that are known, to be good predictors of biological activity. These descriptors along with the known blocking behaviour of the molecule, constitute the input to the Decision Tree, Random Forest, Gradient Boosting, Support-Vector-Machine, Logistic Regression, and Artificial Neural Network algorithms. This paper reports the results of the data analysis project with shareware tools, to determine the best subset of molecular descriptors, from the large set that is available.
Highlights
There is another side to the Indian government response to handling the SARS-CoV2 pandemic, as the COVID-19 virus is known
An invitation in the mail to participate in a drug design hackathon (DDH) was intriguing, and we would like to share what we have gathered, from the statements made by the biochemists, who have been working on the problem [2]
Though the variable selection was automatically done by the Rattle software, some exploratory data analysis was done to create box and whisker plots, and histograms including probability density functions across the two classes
Summary
There is another side to the Indian government response to handling the SARS-CoV2 pandemic, as the COVID-19 virus is known. This response is from the molecular biologists and pharmacologists, who are designing a suitable antivirus to it. That have been used effectively, for Middle Eastern respiratory syndrome (MERS) and the earlier version of SARS, have been mentioned.
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